@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444241 67 70 1 SMALL USER_CHARGES @ATOM 1 O1 33.2269 -2.3992 2.6660 O.2 1 noname -0.2919 2 C1 33.1658 -3.6061 2.3381 C.2 1 noname 0.0231 3 N1 34.1757 -4.4150 2.7412 N.3 1 noname -0.0714 4 C2 32.0798 -4.1010 1.5732 C.2 1 noname 0.0004 5 C3 35.2747 -3.9520 3.5162 C.3 1 noname 0.0281 6 C4 31.0169 -3.2890 1.1112 C.2 1 noname 0.0740 7 C5 32.0058 -5.4659 1.2193 C.2 1 noname 0.0459 8 C6 36.2096 -5.0589 3.7892 C.2 1 noname -0.0730 9 N2 30.0149 -3.8400 0.3873 N.2 1 noname -0.2378 10 N3 30.9608 -1.9550 1.3463 N.3 1 noname -0.0935 11 N4 30.9738 -5.9499 0.4893 N.2 1 noname -0.2610 12 C7 37.5335 -5.0199 3.3133 C.2 1 noname -0.0532 13 C8 35.7915 -6.1718 4.5402 C.2 1 noname -0.0532 14 C9 29.9708 -5.1499 0.0684 C.2 1 noname 0.0927 15 C10 29.9418 -1.1000 0.8404 C.3 1 noname 0.0129 16 C11 38.4174 -6.0788 3.5793 C.2 1 noname -0.0528 17 C12 36.6785 -7.2288 4.8022 C.2 1 noname -0.0528 18 N5 28.9508 -5.6659 -0.6454 N.3 1 noname -0.0674 19 C13 30.3737 0.3588 1.0714 C.3 1 noname -0.0349 20 C14 28.5848 -1.3480 1.5314 C.3 1 noname -0.0349 21 C15 38.0134 -7.2107 4.3293 C.2 1 noname -0.0230 22 C16 27.8328 -4.9008 -1.0784 C.3 1 noname 0.0029 23 C17 29.3147 1.3269 0.5205 C.3 1 noname -0.0255 24 C18 27.5219 -0.3850 0.9784 C.3 1 noname -0.0255 25 N6 38.8843 -8.2516 4.5883 N.3 1 noname -0.0286 26 C19 28.2098 -3.8708 -2.1583 C.3 1 noname -0.0404 27 C20 27.9567 1.0729 1.1905 C.3 1 noname 0.0542 28 C21 40.2151 -8.2956 4.3464 C.2 1 noname -0.0398 29 C22 38.5922 -9.4485 5.1384 C.2 1 noname -0.0621 30 C23 26.9808 -3.0398 -2.5552 C.3 1 noname -0.0549 31 O2 26.9837 1.9400 0.6265 O.3 1 noname -0.3930 32 N7 40.7581 -9.4645 4.7214 N.2 1 noname -0.2393 33 C24 39.7551 -10.1955 5.2184 C.2 1 noname 0.0112 34 C25 27.3667 -1.9688 -3.5821 C.3 1 noname -0.0653 35 H1 34.1537 -5.3509 2.4912 H 1 noname 0.1317 36 H2 34.9106 -3.5510 4.4652 H 1 noname 0.0483 37 H3 35.7796 -3.1500 2.9732 H 1 noname 0.0483 38 H4 32.7337 -6.1188 1.5123 H 1 noname 0.0849 39 H5 31.6847 -1.5490 1.8483 H 1 noname 0.1299 40 H6 37.8574 -4.2199 2.7683 H 1 noname 0.0626 41 H7 34.8365 -6.2158 4.8982 H 1 noname 0.0626 42 H8 29.8338 -1.2590 -0.2345 H 1 noname 0.0468 43 H9 39.3653 -6.0148 3.2113 H 1 noname 0.0642 44 H10 36.3375 -8.0167 5.3522 H 1 noname 0.0642 45 H11 28.9628 -6.6158 -0.8364 H 1 noname 0.1312 46 H12 30.5057 0.5389 2.1394 H 1 noname 0.0283 47 H13 31.3197 0.5409 0.5605 H 1 noname 0.0283 48 H14 28.6888 -1.1950 2.6064 H 1 noname 0.0283 49 H15 28.2518 -2.3689 1.3504 H 1 noname 0.0283 50 H16 27.3858 -4.3888 -0.2234 H 1 noname 0.0433 51 H17 27.0938 -5.5837 -1.4973 H 1 noname 0.0433 52 H18 29.6277 2.3528 0.7165 H 1 noname 0.0293 53 H19 29.2197 1.1839 -0.5573 H 1 noname 0.0293 54 H20 27.3858 -0.5739 -0.0874 H 1 noname 0.0293 55 H21 26.5769 -0.5599 1.4934 H 1 noname 0.0293 56 H22 28.5947 -4.3928 -3.0352 H 1 noname 0.0279 57 H23 28.9777 -3.1968 -1.7803 H 1 noname 0.0279 58 H24 28.0367 1.2750 2.2594 H 1 noname 0.0600 59 H25 40.7611 -7.5386 3.9335 H 1 noname 0.1018 60 H26 37.6732 -9.7695 5.4464 H 1 noname 0.0812 61 H27 26.5717 -2.5508 -1.6702 H 1 noname 0.0264 62 H28 26.2217 -3.6947 -2.9851 H 1 noname 0.0264 63 H29 26.0867 1.8450 1.0085 H 1 noname 0.2104 64 H30 39.8331 -11.1424 5.5914 H 1 noname 0.0853 65 H31 27.7786 -2.4438 -4.4731 H 1 noname 0.0230 66 H32 28.1106 -1.2978 -3.1511 H 1 noname 0.0230 67 H33 26.4817 -1.3948 -3.8571 H 1 noname 0.0230 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 35 1 6 4 6 2 7 4 7 1 8 5 8 1 9 5 36 1 10 5 37 1 11 6 9 1 12 6 10 1 13 7 11 2 14 7 38 1 15 8 12 2 16 8 13 1 17 9 14 2 18 10 15 1 19 10 39 1 20 11 14 1 21 12 16 1 22 12 40 1 23 13 17 2 24 13 41 1 25 14 18 1 26 15 19 1 27 15 20 1 28 15 42 1 29 16 21 2 30 16 43 1 31 17 21 1 32 17 44 1 33 18 22 1 34 18 45 1 35 19 23 1 36 19 46 1 37 19 47 1 38 20 24 1 39 20 48 1 40 20 49 1 41 21 25 1 42 22 26 1 43 22 50 1 44 22 51 1 45 23 27 1 46 23 52 1 47 23 53 1 48 24 27 1 49 24 54 1 50 24 55 1 51 25 28 1 52 25 29 1 53 26 30 1 54 26 56 1 55 26 57 1 56 27 31 1 57 27 58 1 58 28 32 2 59 28 59 1 60 29 33 2 61 29 60 1 62 30 34 1 63 30 61 1 64 30 62 1 65 31 63 1 66 32 33 1 67 33 64 1 68 34 65 1 69 34 66 1 70 34 67 1 @SUBSTRUCTURE 1 noname 1